CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-614.050772
Energy at 298.15K
HF Energy	-611.880187
Nuclear repulsion energy	964.316003

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3059	0.00
2	A_g	3206	3046	0.00
3	A_g	3191	3032	0.00
4	A_g	1673	1590	0.00
5	A_g	1586	1507	0.00
6	A_g	1447	1375	0.00
7	A_g	1353	1286	0.00
8	A_g	1275	1211	0.00
9	A_g	1158	1101	0.00
10	A_g	1088	1033	0.00
11	A_g	804	764	0.00
12	A_g	595	565	0.00
13	A_g	407	387	0.00
14	A_u	852	809	0.00
15	A_u	809	769	0.00
16	A_u	334	317	0.00
17	A_u	142	135	0.00
18	A_u	416i	396i	0.00
19	B_1g	817	777	0.00
20	B_1g	745	708	0.00
21	B_1g	400	380	0.00
22	B_1g	227	216	0.00
23	B_1u	3219	3059	50.14
24	B_1u	3191	3032	1.72
25	B_1u	3186	3027	2.30
26	B_1u	1640	1558	4.14
27	B_1u	1496	1421	8.01
28	B_1u	1449	1377	10.87
29	B_1u	1262	1199	3.37
30	B_1u	1110	1055	4.84
31	B_1u	997	947	0.11
32	B_1u	821	780	3.07
33	B_1u	701	666	0.76
34	B_1u	492	467	1.00
35	B_2g	868	825	0.00
36	B_2g	833	791	0.00
37	B_2g	740	703	0.00
38	B_2g	379	361	0.00
39	B_2g	328	312	0.00
40	B_2g	221	210	0.00
41	B_2g	1544i	1468i	0.00
42	B_2u	3206	3046	57.48
43	B_2u	3198	3039	18.27
44	B_2u	1633	1551	5.96
45	B_2u	1525	1449	0.28
46	B_2u	1485	1411	7.02
47	B_2u	1457	1384	2.48
48	B_2u	1241	1179	1.36
49	B_2u	1200	1140	14.76
50	B_2u	1173	1115	0.30
51	B_2u	980	931	0.12
52	B_2u	542	515	2.54
53	B_2u	352	335	1.47
54	B_3g	3198	3039	0.00
55	B_3g	3186	3027	0.00
56	B_3g	1631	1549	0.00
57	B_3g	1536	1459	0.00
58	B_3g	1493	1419	0.00
59	B_3g	1423	1352	0.00
60	B_3g	1252	1189	0.00
61	B_3g	1195	1136	0.00
62	B_3g	1120	1065	0.00
63	B_3g	736	700	0.00
64	B_3g	499	474	0.00
65	B_3g	453	430	0.00
66	B_3u	862	819	1.16
67	B_3u	765	727	151.41
68	B_3u	719	683	5.69
69	B_3u	403	383	1.31
70	B_3u	200	190	10.31
71	B_3u	92	87	0.60
72	B_3u	635i	603i	0.44

Unscaled Zero Point Vibrational Energy (zpe) 42208.1 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 40106.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**

A	B	C
0.03359	0.01848	0.01192

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.712
C2	0.000	-0.712
C3	1.238	1.428
C4	-1.238	1.428
C5	-1.238	-1.428
C6	1.238	-1.428
C7	1.214	2.835
C8	-1.214	2.835
C9	-1.214	-2.835
C10	1.214	-2.835
C11	2.466	0.685
C12	-2.466	0.685
C13	-2.466	-0.685
C14	2.466	-0.685
C15	0.000	3.527
C16	0.000	-3.527
H17	3.406	1.234
H18	-3.406	1.234
H19	-3.406	-1.234
H20	3.406	-1.234
H21	2.156	3.380
H22	-2.156	3.380
H23	-2.156	-3.380
H24	2.156	-3.380
H25	0.000	4.614
H26	0.000	-4.614

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.4234	1.4308	1.4308	2.4724	2.4724	2.4456	2.4456	3.7485	3.7485	2.4665	2.4665	2.8343	2.8343	2.8154	4.2388	3.4457	3.4457	3.9226	3.9226	3.4300	3.4300	4.6246	4.6246	3.9022	5.3256
C2	1.4234		2.4724	2.4724	1.4308	1.4308	3.7485	3.7485	2.4456	2.4456	2.8343	2.8343	2.4665	2.4665	4.2388	2.8154	3.9226	3.9226	3.4457	3.4457	4.6246	4.6246	3.4300	3.4300	5.3256	3.9022
C3	1.4308	2.4724		2.4769	3.7807	2.8563	1.4069	2.8270	4.9180	4.2631	1.4354	3.7787	4.2651	2.4439	2.4371	5.1076	2.1760	4.6483	5.3533	3.4331	2.1564	3.9151	5.8852	4.8946	3.4180	6.1676
C4	1.4308	2.4724	2.4769		2.8563	3.7807	2.8270	1.4069	4.2631	4.9180	3.7787	1.4354	2.4439	4.2651	2.4371	5.1076	4.6483	2.1760	3.4331	5.3533	3.9151	2.1564	4.8946	5.8852	3.4180	6.1676
C5	2.4724	1.4308	3.7807	2.8563		2.4769	4.9180	4.2631	1.4069	2.8270	4.2651	2.4439	1.4354	3.7787	5.1076	2.4371	5.3533	3.4331	2.1760	4.6483	5.8852	4.8946	2.1564	3.9151	6.1676	3.4180
C6	2.4724	1.4308	2.8563	3.7807	2.4769		4.2631	4.9180	2.8270	1.4069	2.4439	4.2651	3.7787	1.4354	5.1076	2.4371	3.4331	5.3533	4.6483	2.1760	4.8946	5.8852	3.9151	2.1564	6.1676	3.4180
C7	2.4456	3.7485	1.4069	2.8270	4.9180	4.2631		2.4274	6.1675	5.6697	2.4883	4.2621	5.0923	3.7360	1.3972	6.4767	2.7143	4.8890	6.1561	4.6220	1.0881	3.4130	7.0692	6.2856	2.1536	7.5470
C8	2.4456	3.7485	2.8270	1.4069	4.2631	4.9180	2.4274		5.6697	6.1675	4.2621	2.4883	3.7360	5.0923	1.3972	6.4767	4.8890	2.7143	4.6220	6.1561	3.4130	1.0881	6.2856	7.0692	2.1536	7.5470
C9	3.7485	2.4456	4.9180	4.2631	1.4069	2.8270	6.1675	5.6697		2.4274	5.0923	3.7360	2.4883	4.2621	6.4767	1.3972	6.1561	4.6220	2.7143	4.8890	7.0692	6.2856	1.0881	3.4130	7.5470	2.1536
C10	3.7485	2.4456	4.2631	4.9180	2.8270	1.4069	5.6697	6.1675	2.4274		3.7360	5.0923	4.2621	2.4883	6.4767	1.3972	4.6220	6.1561	4.8890	2.7143	6.2856	7.0692	3.4130	1.0881	7.5470	2.1536
C11	2.4665	2.8343	1.4354	3.7787	4.2651	2.4439	2.4883	4.2621	5.0923	3.7360		4.9328	5.1194	1.3697	3.7631	4.8809	1.0883	5.8979	6.1779	2.1367	2.7128	5.3502	6.1550	4.0766	4.6390	5.8446
C12	2.4665	2.8343	3.7787	1.4354	2.4439	4.2651	4.2621	2.4883	3.7360	5.0923	4.9328		1.3697	5.1194	3.7631	4.8809	5.8979	1.0883	2.1367	6.1779	5.3502	2.7128	4.0766	6.1550	4.6390	5.8446
C13	2.8343	2.4665	4.2651	2.4439	1.4354	3.7787	5.0923	3.7360	2.4883	4.2621	5.1194	1.3697		4.9328	4.8809	3.7631	6.1779	2.1367	1.0883	5.8979	6.1550	4.0766	2.7128	5.3502	5.8446	4.6390
C14	2.8343	2.4665	2.4439	4.2651	3.7787	1.4354	3.7360	5.0923	4.2621	2.4883	1.3697	5.1194	4.9328		4.8809	3.7631	2.1367	6.1779	5.8979	1.0883	4.0766	6.1550	5.3502	2.7128	5.8446	4.6390
C15	2.8154	4.2388	2.4371	2.4371	5.1076	5.1076	1.3972	1.3972	6.4767	6.4767	3.7631	3.7631	4.8809	4.8809		7.0541	4.1057	4.1057	5.8540	5.8540	2.1605	2.1605	7.2354	7.2354	1.0868	8.1410
C16	4.2388	2.8154	5.1076	5.1076	2.4371	2.4371	6.4767	6.4767	1.3972	1.3972	4.8809	4.8809	3.7631	3.7631	7.0541		5.8540	5.8540	4.1057	4.1057	7.2354	7.2354	2.1605	2.1605	8.1410	1.0868
H17	3.4457	3.9226	2.1760	4.6483	5.3533	3.4331	2.7143	4.8890	6.1561	4.6220	1.0883	5.8979	6.1779	2.1367	4.1057	5.8540		6.8117	7.2452	2.4685	2.4833	5.9609	7.2262	4.7805	4.7981	6.7676
H18	3.4457	3.9226	4.6483	2.1760	3.4331	5.3533	4.8890	2.7143	4.6220	6.1561	5.8979	1.0883	2.1367	6.1779	4.1057	5.8540	6.8117		2.4685	7.2452	5.9609	2.4833	4.7805	7.2262	4.7981	6.7676
H19	3.9226	3.4457	5.3533	3.4331	2.1760	4.6483	6.1561	4.6220	2.7143	4.8890	6.1779	2.1367	1.0883	5.8979	5.8540	4.1057	7.2452	2.4685		6.8117	7.2262	4.7805	2.4833	5.9609	6.7676	4.7981
H20	3.9226	3.4457	3.4331	5.3533	4.6483	2.1760	4.6220	6.1561	4.8890	2.7143	2.1367	6.1779	5.8979	1.0883	5.8540	4.1057	2.4685	7.2452	6.8117		4.7805	7.2262	5.9609	2.4833	6.7676	4.7981
H21	3.4300	4.6246	2.1564	3.9151	5.8852	4.8946	1.0881	3.4130	7.0692	6.2856	2.7128	5.3502	6.1550	4.0766	2.1605	7.2354	2.4833	5.9609	7.2262	4.7805		4.3110	8.0173	6.7596	2.4838	8.2792
H22	3.4300	4.6246	3.9151	2.1564	4.8946	5.8852	3.4130	1.0881	6.2856	7.0692	5.3502	2.7128	4.0766	6.1550	2.1605	7.2354	5.9609	2.4833	4.7805	7.2262	4.3110		6.7596	8.0173	2.4838	8.2792
H23	4.6246	3.4300	5.8852	4.8946	2.1564	3.9151	7.0692	6.2856	1.0881	3.4130	6.1550	4.0766	2.7128	5.3502	7.2354	2.1605	7.2262	4.7805	2.4833	5.9609	8.0173	6.7596		4.3110	8.2792	2.4838
H24	4.6246	3.4300	4.8946	5.8852	3.9151	2.1564	6.2856	7.0692	3.4130	1.0881	4.0766	6.1550	5.3502	2.7128	7.2354	2.1605	4.7805	7.2262	5.9609	2.4833	6.7596	8.0173	4.3110		8.2792	2.4838
H25	3.9022	5.3256	3.4180	3.4180	6.1676	6.1676	2.1536	2.1536	7.5470	7.5470	4.6390	4.6390	5.8446	5.8446	1.0868	8.1410	4.7981	4.7981	6.7676	6.7676	2.4838	2.4838	8.2792	8.2792		9.2278
H26	5.3256	3.9022	6.1676	6.1676	3.4180	3.4180	7.5470	7.5470	2.1536	2.1536	5.8446	5.8446	4.6390	4.6390	8.1410	1.0868	6.7676	6.7676	4.7981	4.7981	8.2792	8.2792	2.4838	2.4838	9.2278

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.049	C1	C2	C6	120.049
C1	C3	C7	119.042	C1	C3	C11	118.764
C1	C4	C8	119.042	C1	C4	C12	118.764
C2	C1	C3	120.049	C2	C1	C4	120.049
C2	C5	C9	119.042	C2	C5	C13	118.764
C2	C6	C10	119.042	C2	C6	C14	118.764
C3	C1	C4	119.901	C3	C7	C15	120.704
C3	C7	H21	119.049	C3	C11	C14	121.187
C3	C11	H17	118.494	C4	C8	C15	120.704
C4	C8	H22	119.049	C4	C12	C13	121.187
C4	C12	H18	118.494	C5	C2	C6	119.901
C5	C9	C16	120.704	C5	C9	H23	119.049
C5	C13	C12	121.187	C5	C13	H19	118.494
C6	C10	C16	120.704	C6	C10	H24	119.049
C6	C14	C11	121.187	C6	C14	H20	118.494
C7	C3	C11	122.194	C7	C15	C8	120.605
C7	C15	H25	119.697	C8	C4	C12	122.194
C8	C15	H25	119.697	C9	C5	C13	122.194
C9	C16	C10	120.605	C9	C16	H26	119.697
C10	C6	C14	122.194	C10	C16	H26	119.697
C11	C14	H20	120.319	C12	C13	H19	120.319
C13	C12	H18	120.319	C14	C11	H17	120.319
C15	C7	H21	120.247	C15	C8	H22	120.247
C16	C9	H23	120.247	C16	C10	H24	120.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/6-311G**

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)